PC-Compounds ::= { { id { id cid 46933106 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 16, 24, 10, 6, 25, 22, 11, 22, 30, 15, 8, 9, 10, 13, 15, 11, 26, 12, 14, 16, 17, 14, 27, 28, 18, 19, 20, 29, 31, 32, 33, 21, 34, 21, 35, 36, 23, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 3, right 15, rtop 18, rbottom 8, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 33149, 10, -4 }, { 7257, 10, -4 }, { 24959, 10, -4 }, { -59239, 10, -4 }, { -43026, 10, -4 }, { 13304, 10, -4 }, { -689, 10, -3 }, { -6865, 10, -4 }, { -18943, 10, -4 }, { 5506, 10, -4 }, { -3097, 10, -3 }, { 16467, 10, -4 }, { -18893, 10, -4 }, { -30945, 10, -4 }, { 5557, 10, -4 }, { 2979, 10, -3 }, { 13238, 10, -4 }, { 944, 10, -3 }, { 39886, 10, -4 }, { 23335, 10, -4 }, { 36658, 10, -4 }, { -55976, 10, -4 }, { -66367, 10, -4 }, { 47014, 10, -4 }, { 32553, 10, -4 }, { -1896, 10, -3 }, { -19028, 10, -4 }, { -39839, 10, -4 }, { 2947, 10, -4 }, { -42206, 10, -4 }, { 19315, 10, -4 }, { 9641, 10, -4 }, { 2263, 10, -4 }, { 50442, 10, -4 }, { 20822, 10, -4 }, { 44509, 10, -4 }, { -64343, 10, -4 }, { -66166, 10, -4 }, { -76301, 10, -4 }, { 47848, 10, -4 }, { 51187, 10, -4 }, { 52692, 10, -4 }, { 35234, 10, -4 }, { 26912, 10, -4 }, { 41732, 10, -4 } }, y { { -7499, 10, -4 }, { -9559, 10, -4 }, { 28054, 10, -4 }, { 5369, 10, -4 }, { -8825, 10, -4 }, { 21663, 10, -4 }, { -1351, 10, -4 }, { 10775, 10, -4 }, { -7884, 10, -4 }, { -7445, 10, -4 }, { -2292, 10, -4 }, { -11353, 10, -4 }, { 16366, 10, -4 }, { 9835, 10, -4 }, { 17841, 10, -4 }, { -11211, 10, -4 }, { -15185, 10, -4 }, { 20592, 10, -4 }, { -149, 10, -2 }, { -18872, 10, -4 }, { -18732, 10, -4 }, { -4793, 10, -4 }, { -14686, 10, -4 }, { -7656, 10, -4 }, { 31746, 10, -4 }, { -17354, 10, -4 }, { 2583, 10, -3 }, { 1478, 10, -3 }, { -15521, 10, -4 }, { -17612, 10, -4 }, { 16361, 10, -4 }, { 31391, 10, -4 }, { 16045, 10, -4 }, { -15036, 10, -4 }, { -21878, 10, -4 }, { -21611, 10, -4 }, { -24515, 10, -4 }, { -15401, 10, -4 }, { -11391, 10, -4 }, { -4424, 10, -4 }, { -17769, 10, -4 }, { -463, 10, -4 }, { 22885, 10, -4 }, { 38775, 10, -4 }, { 36627, 10, -4 } }, z { { -16022, 10, -4 }, { -20645, 10, -4 }, { 31, 10, -3 }, { 4805, 10, -4 }, { -4761, 10, -4 }, { -4104, 10, -4 }, { -3927, 10, -4 }, { 2969, 10, -4 }, { -6502, 10, -4 }, { -8568, 10, -4 }, { -2184, 10, -4 }, { 781, 10, -4 }, { 729, 10, -3 }, { 4712, 10, -4 }, { 5813, 10, -4 }, { -3346, 10, -4 }, { 138, 10, -2 }, { 20365, 10, -4 }, { 5544, 10, -4 }, { 22691, 10, -4 }, { 18563, 10, -4 }, { -1243, 10, -4 }, { -5889, 10, -4 }, { -19353, 10, -4 }, { -11097, 10, -4 }, { -11862, 10, -4 }, { 12639, 10, -4 }, { 8359, 10, -4 }, { 17266, 10, -4 }, { -9835, 10, -4 }, { 22417, 10, -4 }, { 22081, 10, -4 }, { 27247, 10, -4 }, { 3065, 10, -4 }, { 32821, 10, -4 }, { 25495, 10, -4 }, { -1542, 10, -4 }, { -168, 10, -2 }, { -2722, 10, -4 }, { -29782, 10, -4 }, { -18825, 10, -4 }, { -13351, 10, -4 }, { -16931, 10, -4 }, { -17306, 10, -4 }, { -7717, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC247200000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 958945, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35532, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 17822021890613663056", "11578080 2 17678761126331185305", "11796584 16 18040715832249193859", "12166972 35 17531239497231101394", "12236239 1 18114745923596637894", "12553582 1 18271798000240212279", "12644460 14 18342182214910863625", "13140716 1 18129084788348014231", "133893 2 17905566173311942844", "13533116 47 17821446837986026155", "14178342 30 17914617146830984697", "14341114 176 15554445193636037923", "14955137 171 17775004565786221792", "15163728 17 12246251224768485787", "16945 1 18125716790815773896", "17349148 13 17989479728528795983", "17492 54 18041014942155237606", "1813 80 18341326695636983818", "18222031 100 18131067113112338095", "18681886 176 18202569483937663620", "200 152 17313665932386116683", "20028762 73 17845643859436262263", "20600515 1 18271514309181423162", "20645477 70 18340769329615852997", "20691752 17 17750498740820806398", "21033648 29 16342842236821240355", "23557571 272 17489034738523385053", "23559900 14 18131355193732958431", "25147074 1 18056180591720493119", "3004659 81 18341897390149753829", "3411729 13 18128525145144806608", "350125 39 18342461413740030145", "4340502 62 17969219100029151530", "5104073 3 18272654589245382923", "5895379 119 17202504224786969953", "7495541 125 18114175320327583975", "8863177 126 18117285955404851667", "9981440 41 17549829228248632364" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48105, 10, -2 }, { 1078, 10, -2 }, { 281, 10, -2 }, { 18, 10, -1 }, { 1828, 10, -2 }, { 225, 10, -2 }, { -21, 10, -2 }, { -477, 10, -2 }, { 218, 10, -2 }, { -302, 10, -2 }, { -56, 10, -2 }, { -233, 10, -2 }, { -47, 10, -2 }, { -157, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 10218, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2688, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 124, 74, 30, 60, 99, 72, 59, 82, 111, 76, 104, 39, 118, 58, 62, 25, 108, 109, 92, 119, 29, 68, 86, 14, 52, 122, 55, 100, 84, 80, 81, 3, 88, 90, 116, 27, 67, 112, 49, 113, 31, 125, 1, 35, 101, 45, 78, 115, 93, 13, 121, 46, 56, 69, 36, 114, 4, 96, 9, 123, 102, 37, 61, 87, 106, 71, 18, 65, 42, 20, 21, 95, 10, 54, 23, 51, 98, 63, 15, 75, 26, 120, 79, 91, 97, 107, 89, 19, 66, 85, 50, 12, 117, 38, 105, 40, 34, 110, 47, 77, 64, 53, 17, 70, 43, 94, 22, 32, 24, 103, 73, 57, 44, 83, 33, 6, 48, 2, 8, 41, 16, 7, 28, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.4", "11 0.12", "12 0.09", "13 -0.15", "14 -0.15", "15 0.3", "16 0.08", "17 -0.15", "18 0.06", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.57", "23 0.06", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.22", "30 0.37", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.55", "6 -0.51", "7 0.09", "8 0.09", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 12 16 17 19 20 21 rings", "6 7 8 9 11 13 14 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }